2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium

C29H21F15O2S — CID 22345043

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21S.C8HF15O2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h4-15H,1-3H3;(H,24,25)/q+1;/p-1
InChIKeyYYNWYLZXXSUXRM-UHFFFAOYSA-M
MW718.52 g/mol
LogP8.82
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium (PubChem CID 22345043) has the molecular formula C29H21F15O2S and a molecular weight of 718.52 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium
PubChem CID22345043
Molecular FormulaC29H21F15O2S
Molecular Weight718.52 g/mol
Exact Mass718.10
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21S.C8HF15O2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h4-15H,1-3H3;(H,24,25)/q+1;/p-1
InChIKeyYYNWYLZXXSUXRM-UHFFFAOYSA-M
XLogP8.82
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.52
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium (CID 22345043) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium?
The InChIKey is YYNWYLZXXSUXRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C8HF15O2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h4-15H,1-3H3;(H,24,25)/q+1;/p-1.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium has a molecular weight of 718.52 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 22345043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).